Cu(I) HETPHEN Photoluminescence Data and TD-DFT Calculations

A computational chemistry dataset from Michael C. Rosko details seven distinct heteroleptic Cu(I) diimine chromophores. It includes photophysical properties such as MLCT lifetimes from 62 to 443 ns, energy separations (ΔE) of 713–1009 cm⁻¹, and results from TD-DFT calculations and transient absorption spectroscopy.

Use Cases

• Analyze the correlation between MLCT lifetimes (62-443 ns) and specific ligand substitutions across the seven distinct phenanthrolines.
• Validate TD-DFT calculations by comparing modeled electronic transition intensities to experimentally observed UV–vis absorption bands.
• Investigate the relationship between energetic separation (ΔE = 713–1009 cm⁻¹) of MLCT excited manifolds and observed thermally activated delayed fluorescence (TADF).
• Use time constants from transient absorption spectroscopy to study pseudo-Jahn–Teller distortion and intersystem crossing kinetics.

Strengths

• Contains photophysical measurements for a series of seven distinct, newly conceived Cu(I) HETPHEN complexes.
• Reports specific numerical ranges for key properties: MLCT lifetimes (62-443 ns) and energetic separations ΔE (713–1009 cm⁻¹).
• Includes computational validation via TD-DFT calculations that model electronic transitions and explain spectral profiles.

Limitations

• The dataset is very small at 7.9 KB, indicating limited scope and likely a small number of data points or records.
• Contains highly specialized chemical data, limiting its utility to researchers in photophysics and coordination chemistry.
• No information is provided on the number of rows, columns, or sample data structure, hindering immediate usability.

Provenance

Source

Michael C. Rosko via figshare.

Collection Method

Experimental synthesis and measurement combined with computational TD-DFT modeling.

Freshness

Last updated on 2026-03-25.